NeurIPS 2023 论文列表

Self-supervised learning (SSL) as an effective paradigm of representation learning has achieved tremendous success on various curated datasets in diverse scenarios. Nevertheless, when facing the long-tailed distribution in real-world applications, it is still hard for existing methods to capture transferable and robust representation. The attribution is that the vanilla SSL methods that pursue the sample-level uniformity easily leads to representation learning disparity, where head classes with the huge sample number dominate the feature regime but tail classes with the small sample number passively collapse. To address this problem, we propose a novel Geometric Harmonization (GH) method to encourage the category-level uniformity in representation learning, which is more benign to the minority and almost does not hurt the majority under long-tailed distribution. Specially, GH measures the population statistics of the embedding space on top of self-supervised learning, and then infer an fine-grained instance-wise calibration to constrain the space expansion of head classes and avoid the passive collapse of tail classes. Our proposal does not alter the setting of SSL and can be easily integrated into existing methods in a low-cost manner. Extensive results on a range of benchmark datasets show the effectiveness of \methodspace with high tolerance to the distribution skewness.

We present a novel framework for 3D object-centric representation learning. Our approach effectively decomposes complex scenes into individual objects from a single image in an unsupervised fashion. This method, called \underline{s}lot-guided \underline{V}olumetric \underline{O}bject \underline{R}adiance \underline{F}ields~(sVORF), composes volumetric object radiance fields with object slots as a guidance to implement unsupervised 3D scene decomposition. Specifically, sVORF obtains object slots from a single image via a transformer module, maps these slots to volumetric object radiance fields with a hypernetwork and composes object radiance fields with the guidance of object slots at a 3D location. Moreover, sVORF significantly reduces memory requirement due to small-sized pixel rendering during training. We demonstrate the effectiveness of our approach by showing top results in scene decomposition and generation tasks of complex synthetic datasets (e.g., Room-Diverse). Furthermore, we also confirm the potential of sVORF to segment objects in real-world scenes (e.g., the LLFF dataset). We hope our approach can provide preliminary understanding of the physical world and help ease future research in 3D object-centric representation learning.

We study the problem of transfer learning via Multi-Task Representation Learning (MTRL), wherein multiple source tasks are used to learn a good common representation, and a predictor is trained on top of it for the target task. Under standard regularity assumptions on the loss function and task diversity, we provide new statistical rates on the excess risk of the target task, which demonstrate the benefit of representation learning. Importantly, our rates are optimistic, i.e., they interpolate between the standard $O(m^{-1/2})$ rate and the fast $O(m^{-1})$ rate, depending on the difficulty of the learning task, where $m$ is the number of samples for the target task. Besides the main result, we make several new contributions, including giving optimistic rates for excess risk of source tasks (multi-task learning (MTL)), a local Rademacher complexity theorem for MTRL and MTL, as well as a chain rule for local Rademacher complexity for composite predictor classes.

Geometric representation learning (e.g., hyperbolic and spherical geometry) has proven to be efficacious in solving many intricate machine learning tasks. The fundamental challenge of geometric representation learning lies in aligning the inherent geometric bias with the underlying structure of the data, which is a rarely explored topic in the literature. Existing methods heavily rely on heuristic assumptions on the data structure to decide the type of geometry to be adopted, which often leads to suboptimal performance. This work aims to automate the alignment process via a data-informed strategy such that we optimize model performance with minimal overhead. Specifically, a sparse gating mechanism is employed to enable each input data point $\mathit{p}$ to select $K$ geometric spaces from a given candidate geometric space pool with $N$ ($K<N$) spaces of different geometry. The selected $K$ spaces are then tightly integrated to formulate a Cartesian product space, which is leveraged to process this input data $\mathit{p}$. In doing so, each input data is processed by the spaces it selected with maximum specialization. We empirically show that this method can effectively align data and spaces without human interventions and further boost performance on real-world tasks, demonstrating its potential in eliciting the expressive power of geometric representations and practical usability.

The binding problem in human cognition, concerning how the brain represents and connects objects within a fixed network of neural connections, remains a subject of intense debate. Most machine learning efforts addressing this issue in an unsupervised setting have focused on slot-based methods, which may be limiting due to their discrete nature and difficulty to express uncertainty. Recently, the Complex AutoEncoder was proposed as an alternative that learns continuous and distributed object-centric representations. However, it is only applicable to simple toy data. In this paper, we present Rotating Features, a generalization of complex-valued features to higher dimensions, and a new evaluation procedure for extracting objects from distributed representations. Additionally, we show the applicability of our approach to pre-trained features. Together, these advancements enable us to scale distributed object-centric representations from simple toy to real-world data. We believe this work advances a new paradigm for addressing the binding problem in machine learning and has the potential to inspire further innovation in the field.

We present Consistent Assignment of Views over Random Partitions (CARP), a self-supervised clustering method for representation learning of visual features. CARP learns prototypes in an end-to-end online fashion using gradient descent without additional non-differentiable modules to solve the cluster assignment problem. CARP optimizes a new pretext task based on random partitions of prototypes that regularizes the model and enforces consistency between views' assignments. Additionally, our method improves training stability and prevents collapsed solutions in joint-embedding training. Through an extensive evaluation, we demonstrate that CARP's representations are suitable for learning downstream tasks. We evaluate CARP's representations capabilities in 17 datasets across many standard protocols, including linear evaluation, few-shot classification, $k$-NN, $k$-means, image retrieval, and copy detection. We compare CARP performance to 11 existing self-supervised methods. We extensively ablate our method and demonstrate that our proposed random partition pretext task improves the quality of the learned representations by devising multiple random classification tasks. In transfer learning tasks, CARP achieves the best performance on average against many SSL methods trained for a longer time.

One of the central questions in the theory of deep learning is to understand how neural networks learn hierarchical features. The ability of deep networks to extract salient features is crucial to both their outstanding generalization ability and the modern deep learning paradigm of pretraining and finetuneing. However, this feature learning process remains poorly understood from a theoretical perspective, with existing analyses largely restricted to two-layer networks. In this work we show that three-layer neural networks have provably richer feature learning capabilities than two-layer networks. We analyze the features learned by a three-layer network trained with layer-wise gradient descent, and present a general purpose theorem which upper bounds the sample complexity and width needed to achieve low test error when the target has specific hierarchical structure. We instantiate our framework in specific statistical learning settings -- single-index models and functions of quadratic features -- and show that in the latter setting three-layer networks obtain a sample complexity improvement over all existing guarantees for two-layer networks. Crucially, this sample complexity improvement relies on the ability of three-layer networks to efficiently learn *nonlinear* features. We then establish a concrete optimization-based depth separation by constructing a function which is efficiently learnable via gradient descent on a three-layer network, yet cannot be learned efficiently by a two-layer network. Our work makes progress towards understanding the provable benefit of three-layer neural networks over two-layer networks in the feature learning regime.

Despite recent progress in reinforcement learning (RL) from raw pixel data, sample inefficiency continues to present a substantial obstacle. Prior works have attempted to address this challenge by creating self-supervised auxiliary tasks, aiming to enrich the agent's learned representations with control-relevant information for future state prediction. However, these objectives are often insufficient to learn representations that can represent the optimal policy or value function, and they often consider tasks with small, abstract discrete action spaces and thus overlook the importance of action representation learning in continuous control. In this paper, we introduce $\texttt{TACO}$: $\textbf{T}$emporal $\textbf{A}$ction-driven $\textbf{CO}$ntrastive Learning, a simple yet powerful temporal contrastive learning approach that facilitates the concurrent acquisition of latent state and action representations for agents. $\texttt{TACO}$ simultaneously learns a state and an action representation by optimizing the mutual information between representations of current states paired with action sequences and representations of the corresponding future states. Theoretically, $\texttt{TACO}$ can be shown to learn state and action representations that encompass sufficient information for control, thereby improving sample efficiency. For online RL, $\texttt{TACO}$ achieves 40% performance boost after one million environment interaction steps on average across nine challenging visual continuous control tasks from Deepmind Control Suite. In addition, we show that $\texttt{TACO}$ can also serve as a plug-and-play module adding to existing offline visual RL methods to establish the new state-of-the-art performance for offline visual RL across offline datasets with varying quality.

In video analysis, an important challenge is insufficient annotated data due to the rare occurrence of the critical patterns, and we need to provide discriminative frame-level representation with limited annotation in some applications. Multiple Instance Learning (MIL) is suitable for this scenario. However, many MIL models paid attention to analyzing the relationships between instance representations and aggregating them, but neglecting the critical information from the MIL problem itself, which causes difficultly achieving ideal instance-level performance compared with the supervised model. To address this issue, we propose the $\textbf{\textit{Regressor-Guided MIL network} (RGMIL)}$, which effectively produces discriminative instance-level representations in a general multi-classification scenario. In the proposed method, we make full use of the $\textit{regressor}$ through our newly introduced $\textit{aggregator}$, $\textbf{\textit{Regressor-Guided Pooling} (RGP)}$. RGP focuses on simulating the correct inference process of humans while facing similar problems without introducing new parameters, and the MIL problem can be accurately described through the critical information from the $\textit{regressor}$ in our method. In experiments, RGP shows dominance on more than 20 MIL benchmark datasets, with the average bag-level classification accuracy close to 1. We also perform a series of comprehensive experiments on the MMNIST dataset. Experimental results illustrate that our $\textit{aggregator}$ outperforms existing methods under different challenging circumstances. Instance-level predictions are even possible under the guidance of RGP information table in a long sequence. RGMIL also presents comparable instance-level performance with S-O-T-A supervised models in complicated applications. Statistical results demonstrate the assumption that a MIL model can compete with a supervised model at the instance level, as long as a structure that accurately describes the MIL problem is provided. The codes are available on $\url{https://github.com/LMBDA-design/RGMIL}$.

Representation learning has significantly driven the field to develop pretrained models that can act as a valuable starting point when transferring to new datasets. With the rising demand for reliable machine learning and uncertainty quantification, there is a need for pretrained models that not only provide embeddings but also transferable uncertainty estimates. To guide the development of such models, we propose the Uncertainty-aware Representation Learning (URL) benchmark. Besides the transferability of the representations, it also measures the zero-shot transferability of the uncertainty estimate using a novel metric. We apply URL to evaluate ten uncertainty quantifiers that are pretrained on ImageNet and transferred to eight downstream datasets. We find that approaches that focus on the uncertainty of the representation itself or estimate the prediction risk directly outperform those that are based on the probabilities of upstream classes. Yet, achieving transferable uncertainty quantification remains an open challenge. Our findings indicate that it is not necessarily in conflict with traditional representation learning goals. Code is available at [https://github.com/mkirchhof/url](https://github.com/mkirchhof/url).

Expressing universal semantics common to all languages is helpful to understand the meanings of complex and culture-specific sentences. The research theme underlying this scenario focuses on learning universal representations across languages with the usage of massive parallel corpora. However, due to the sparsity and scarcity of parallel data, there is still a big challenge in learning authentic ``universals'' for any two languages. In this paper, we propose Emma-X: an EM-like Multilingual pre-training Algorithm, to learn Cross-lingual universals with the aid of excessive multilingual non-parallel data. Emma-X unifies the cross-lingual representation learning task and an extra semantic relation prediction task within an EM framework. Both the extra semantic classifier and the cross-lingual sentence encoder approximate the semantic relation of two sentences, and supervise each other until convergence. To evaluate Emma-X, we conduct experiments on xrete, a newly introduced benchmark containing 12 widely studied cross-lingual tasks that fully depend on sentence-level representations. Results reveal that Emma-X achieves state-of-the-art performance. Further geometric analysis of the built representation space with three requirements demonstrates the superiority of Emma-X over advanced models.

Recently, a new line of works has emerged to understand and improve self-attention in Transformers by treating it as a kernel machine. However, existing works apply the methods for symmetric kernels to the asymmetric self-attention, resulting in a nontrivial gap between the analytical understanding and numerical implementation. In this paper, we provide a new perspective to represent and optimize self-attention through asymmetric Kernel Singular Value Decomposition (KSVD), which is also motivated by the low-rank property of self-attention normally observed in deep layers. Through asymmetric KSVD, i) a primal-dual representation of self-attention is formulated, where the optimization objective is cast to maximize the projection variances in the attention outputs; ii) a novel attention mechanism, i.e., Primal-Attention, is proposed via the primal representation of KSVD, avoiding explicit computation of the kernel matrix in the dual; iii) with KKT conditions, we prove that the stationary solution to the KSVD optimization in Primal-Attention yields a zero-value objective. In this manner, KSVD optimization can be implemented by simply minimizing a regularization loss, so that low-rank property is promoted without extra decomposition. Numerical experiments show state-of-the-art performance of our Primal-Attention with improved efficiency. Moreover, we demonstrate that the deployed KSVD optimization regularizes Primal-Attention with a sharper singular value decay than that of the canonical self-attention, further verifying the great potential of our method. To the best of our knowledge, this is the first work that provides a primal-dual representation for the asymmetric kernel in self-attention and successfully applies it to modelling and optimization.

We propose Tree Variational Autoencoder (TreeVAE), a new generative hierarchical clustering model that learns a flexible tree-based posterior distribution over latent variables. TreeVAE hierarchically divides samples according to their intrinsic characteristics, shedding light on hidden structures in the data. It adapts its architecture to discover the optimal tree for encoding dependencies between latent variables. The proposed tree-based generative architecture enables lightweight conditional inference and improves generative performance by utilizing specialized leaf decoders. We show that TreeVAE uncovers underlying clusters in the data and finds meaningful hierarchical relations between the different groups on a variety of datasets, including real-world imaging data. We present empirically that TreeVAE provides a more competitive log-likelihood lower bound than the sequential counterparts. Finally, due to its generative nature, TreeVAE is able to generate new samples from the discovered clusters via conditional sampling.

Recent 4D shape representations model continuous temporal evolution of implicit shapes by (1) learning query flows without leveraging shape and articulation priors or (2) decoding shape occupancies separately for each time value. Thus, they do not effectively capture implicit correspondences between articulated shapes or regularize jittery temporal deformations. In this work, we present FourierHandFlow, which is a spatio-temporally continuous representation for human hands that combines a 3D occupancy field with articulation-aware query flows represented as Fourier series. Given an input RGB sequence, we aim to learn a fixed number of Fourier coefficients for each query flow to guarantee smooth and continuous temporal shape dynamics. To effectively model spatio-temporal deformations of articulated hands, we compose our 4D representation based on two types of Fourier query flow: (1) pose flow that models query dynamics influenced by hand articulation changes via implicit linear blend skinning and (2) shape flow that models query-wise displacement flow. In the experiments, our method achieves state-of-the-art results on video-based 4D reconstruction while being computationally more efficient than the existing 3D/4D implicit shape representations. We additionally show our results on motion inter- and extrapolation and texture transfer using the learned correspondences of implicit shapes. To the best of our knowledge, FourierHandFlow is the first neural 4D continuous hand representation learned from RGB videos. The code will be publicly accessible.

Neural Radiance Fields (NeRFs) can be dramatically accelerated by spatial grid representations. However, they do not explicitly reason about scale and so introduce aliasing artifacts when reconstructing scenes captured at different camera distances. Mip-NeRF and its extensions propose scale-aware renderers that project volumetric frustums rather than point samples. But such approaches rely on positional encodings that are not readily compatible with grid methods. We propose a simple modification to grid-based models by training model heads at different spatial grid resolutions. At render time, we simply use coarser grids to render samples that cover larger volumes. Our method can be easily applied to existing accelerated NeRF methods and significantly improves rendering quality (reducing error rates by 20–90% across synthetic and unbounded real-world scenes) while incurring minimal performance overhead (as each model head is quick to evaluate). Compared to Mip-NeRF, we reduce error rates by 20% while training over 60x faster.

Web-scale search systems learn an encoder to embed a given query which is then hooked into an approximate nearest neighbor search (ANNS) pipeline to retrieve similar data points. To accurately capture tail queries and data points, learned representations typically are _rigid, high-dimensional_ vectors that are generally used as-is in the entire ANNS pipeline and can lead to computationally expensive retrieval. In this paper, we argue that instead of rigid representations, different stages of ANNS can leverage _adaptive representations_ of varying capacities to achieve significantly better accuracy-compute trade-offs, i.e., stages of ANNS that can get away with more approximate computation should use a lower-capacity representation of the same data point. To this end, we introduce AdANNS, a novel ANNS design framework that explicitly leverages the flexibility of Matryoshka Representations. We demonstrate state-of-the-art accuracy-compute trade-offs using novel AdANNS-based key ANNS building blocks like search data structures (AdANNS-IVF) and quantization (AdANNS-OPQ). For example on ImageNet retrieval, AdANNS-IVF is up to $\mathbf{1.5}$% more accurate than the rigid representations-based IVF at the same compute budget; and matches accuracy while being up to $\mathbf{90}\times$ faster in _wall-clock time_. For Natural Questions, $32$-byte AdANNS-OPQ matches the accuracy of the $64$-byte OPQ baseline constructed using rigid representations -- _same accuracy at half the cost!_ We further show that the gains from AdANNS translate to modern-day composite ANNS indices that combine search structures and quantization. Finally, we demonstrate that AdANNS can enable inference-time adaptivity for compute-aware search on ANNS indices built non-adaptively on matryoshka representations. Code is open-sourced at https://github.com/RAIVNLab/AdANNS.

Molecular Representation Learning (MRL) has emerged as a powerful tool for drug and materials discovery in a variety of tasks such as virtual screening and inverse design. While there has been a surge of interest in advancing model-centric techniques, the influence of both data quantity and quality on molecular representations is not yet clearly understood within this field. In this paper, we delve into the neural scaling behaviors of MRL from a data-centric viewpoint, examining four key dimensions: (1) data modalities, (2) dataset splitting, (3) the role of pre-training, and (4) model capacity. Our empirical studies confirm a consistent power-law relationship between data volume and MRL performance across these dimensions. Additionally, through detailed analysis, we identify potential avenues for improving learning efficiency. To challenge these scaling laws, we adapt seven popular data pruning strategies to molecular data and benchmark their performance. Our findings underline the importance of data-centric MRL and highlight possible directions for future research.

Recently, researchers have found that representations learned by large-scale pre-trained language models are useful in various downstream tasks. However, there is little theoretical understanding of how pre-training performance is related to downstream task performance. In this paper, we analyze how this performance transfer depends on the properties of the downstream task and the structure of the representations. We consider a log-linear model where a word can be predicted from its context through a network having softmax as its last layer. We show that even if the downstream task is highly structured and depends on a simple function of the hidden representation, there are still cases when a low pre-training loss cannot guarantee good performance on the downstream task. On the other hand, we propose and empirically validate the existence of an ``anchor vector'' in the representation space, and show that this assumption, together with properties of the downstream task, guarantees performance transfer.

Generalizable implicit neural representation (INR) enables a single continuous function, i.e., a coordinate-based neural network, to represent multiple data instances by modulating its weights or intermediate features using latent codes. However, the expressive power of the state-of-the-art modulation is limited due to its inability to localize and capture fine-grained details of data entities such as specific pixels and rays. To address this issue, we propose a novel framework for generalizable INR that combines a transformer encoder with a locality-aware INR decoder. The transformer encoder predicts a set of latent tokens from a data instance to encode local information into each latent token. The locality-aware INR decoder extracts a modulation vector by selectively aggregating the latent tokens via cross-attention for a coordinate input and then predicts the output by progressively decoding with coarse-to-fine modulation through multiple frequency bandwidths. The selective token aggregation and the multi-band feature modulation enable us to learn locality-aware representation in spatial and spectral aspects, respectively. Our framework significantly outperforms previous generalizable INRs and validates the usefulness of the locality-aware latents for downstream tasks such as image generation.